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PUBCHEM-ZINC00987776

 MMsINC code: MMs02750282
Type: Neutral
Formula: C21H27N5O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cnccc1NN1CCN(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C21H27N5O3S/c27-21(18-7-3-1-4-8-18)24-13-15-25(16-14-24)23-19-9-10-22-17-20(19)30(28,29)26-11-5-2-6-12-26/h1,3-4,7-10,17H,2,5-6,11-16H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.545 g/mol  logS: -2.16553  SlogP: 2.0411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119319  Sterimol/B1: 3.07955  Sterimol/B2: 4.14351  Sterimol/B3: 5.47551
  Sterimol/B4: 8.22266  Sterimol/L: 15.6753 
 
 Surface and Volume Properties
  Accessible surface: 668.796  Positive charged surface: 460.398  Negative charged surface: 208.398  Volume: 394.5
  Hydrophobic surface: 568.534  Hydrophilic surface: 100.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.